2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C13H15BrFNO4S — CID 81441596

IUPAC2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrFNO4S/c14-11-2-1-9(5-12(11)15)6-16(7-13(17)18)10-3-4-21(19,20)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)
InChIKeyKVTOKQKCDQHXIF-UHFFFAOYSA-N
MW380.24 g/mol
LogP1.66
Rot. Bonds5

About 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 81441596) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID81441596
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrFNO4S/c14-11-2-1-9(5-12(11)15)6-16(7-13(17)18)10-3-4-21(19,20)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)
InChIKeyKVTOKQKCDQHXIF-UHFFFAOYSA-N
XLogP1.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 81441596) is 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(Cc1ccc(Br)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is KVTOKQKCDQHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c14-11-2-1-9(5-12(11)15)6-16(7-13(17)18)10-3-4-21(19,20)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 380.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 81441596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).